1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

C41H45N11O4S3 — CID 157181497

About 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one

1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (PubChem CID 157181497) has the molecular formula C41H45N11O4S3 and a molecular weight of 852.08 g/mol. Its IUPAC name is 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one.

Molecular Properties

• Compound Name: 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• PubChem CID: 157181497
• Molecular Formula: C41H45N11O4S3
• Molecular Weight: 852.08 g/mol
• Exact Mass: 851.28
• IUPAC Name: 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one
• SMILES: C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(S(C)(=O)=O)sn3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1
• InChI: InChI=1S/C21H23N5O3S2.C20H22N6OS/c1-4-5-18(27)26-11-13(2)8-14(12-26)24-20-15-6-7-22-21(15)23-10-16(20)17-9-19(30-25-17)31(3,28)29;1-4-5-17(27)26-10-12(2)8-14(11-26)23-18-15-6-7-21-19(15)22-9-16(18)20-25-24-13(3)28-20/h1,6-7,9-10,13-14H,5,8,11-12H2,2-3H3,(H2,22,23,24);1,6-7,9,12,14H,5,8,10-11H2,2-3H3,(H2,21,22,23)/t13-,14+;12-,14+/m00/s1
• InChIKey: AOPSVPDIABRWBW-ASTYLBHISA-N
• XLogP: 5.82
• TPSA: 194.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	852.08
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The IUPAC name of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one (CID 157181497) is 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one.

What is the SMILES notation for 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The canonical SMILES for 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3cc(S(C)(=O)=O)sn3)cnc3[nH]ccc23)C1.C#CCC(=O)N1C[C@@H](C)C[C@@H](Nc2c(-c3nnc(C)s3)cnc3[nH]ccc23)C1.

What is the InChIKey of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

The InChIKey is AOPSVPDIABRWBW-ASTYLBHISA-N. The full InChI is InChI=1S/C21H23N5O3S2.C20H22N6OS/c1-4-5-18(27)26-11-13(2)8-14(12-26)24-20-15-6-7-22-21(15)23-10-16(20)17-9-19(30-25-17)31(3,28)29;1-4-5-17(27)26-10-12(2)8-14(11-26)23-18-15-6-7-21-19(15)22-9-16(18)20-25-24-13(3)28-20/h1,6-7,9-10,13-14H,5,8,11-12H2,2-3H3,(H2,22,23,24);1,6-7,9,12,14H,5,8,10-11H2,2-3H3,(H2,21,22,23)/t13-,14+;12-,14+/m00/s1.

What are the key properties of 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one?

1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one has a molecular weight of 852.08 g/mol, XLogP of 5.82, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,5R)-3-methyl-5-[[5-(5-methylsulfonyl-1,2-thiazol-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one;1-[(3S,5R)-3-methyl-5-[[5-(5-methyl-1,3,4-thiadiazol-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidin-1-yl]but-3-yn-1-one is sourced from PubChem (CID 157181497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).